
     Program PHONON v.6.0 (svn rev. 13286) starts on  7Feb2017 at 14: 2:18 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2

     Reading data from directory:
     /home/pietro/espresso-svn/tempdir/al.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          60      60     21                  434      434      90
     Max          61      61     22                  435      435      91
     Sum         121     121     43                  869      869     181



     Dynamical matrices for ( 4, 4, 4)  uniform grid of q-points
     (   8q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000

     Calculation of q =    0.5000000   0.0000000   0.5000000

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          60      60     30                  434      434     153
     Max          61      61     31                  435      435     154
     Sum         121     121     61                  869      869     307



     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5000  a.u.
     unit-cell volume          =     105.4688 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =         3.00
     number of Kohn-Sham states=            6
     kinetic-energy cutoff     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Al read from file:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=   328  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

     Number of k-points >= 100: set verbosity='high' to print them.

     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       0.22MB

     Estimated total allocated dynamical RAM >       0.43MB

     The potential is recalculated from file :
     /home/pietro/espresso-svn/tempdir/_ph0/al.q_6/al.save/charge-density.dat

     Starting wfc are    4 atomic +    2 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 13.4

     total cpu time spent up to now is        1.2 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     8.1776 ev

     Writing output data file al.save

                                                                                

     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5000  a.u.
     unit-cell volume          =     105.4688 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      15.0000  Ry
     charge density cut-off    =      60.0000  Ry
     convergence threshold     =      1.0E-10
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)


     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.5000000   0.0000000   0.5000000 )

      4 Sym.Ops. (no q -> -q+G )


     G cutoff =   85.4897  (    435 G-vectors)     FFT grid: ( 15, 15, 15)

     number of k points=   328  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

     PseudoPot. # 1 for Al read from file:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     Mode symmetry, C_2v (mm2)  point group:


     Atomic displacements:
     There are   3 irreducible representations

     Representation     1      1 modes -A_1  D_1  S_1  To be done

     Representation     2      1 modes -B_1  D_3  S_3  To be done

     Representation     3      1 modes -B_2  D_4  S_4  To be done



     Alpha used in Ewald sum =   0.7000
     PHONON       :     1.62s CPU         1.68s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     1.8 secs   av.it.:   4.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.825E-04

      iter #   2 total cpu time :     1.9 secs   av.it.:   4.9
      thresh= 2.414E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.048E-03

      iter #   3 total cpu time :     1.9 secs   av.it.:   4.1
      thresh= 4.525E-03 alpha_mix =  0.700 |ddv_scf|^2 =  4.209E-08

      iter #   4 total cpu time :     2.0 secs   av.it.:   5.9
      thresh= 2.052E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.529E-09

      iter #   5 total cpu time :     2.1 secs   av.it.:   5.4
      thresh= 3.910E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.516E-11

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :     2.3 secs   av.it.:   3.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.784E-07

      iter #   2 total cpu time :     2.4 secs   av.it.:   5.2
      thresh= 4.224E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.286E-08

      iter #   3 total cpu time :     2.5 secs   av.it.:   5.0
      thresh= 1.134E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.929E-10

      iter #   4 total cpu time :     2.6 secs   av.it.:   5.2
      thresh= 1.389E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.410E-13

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :     2.8 secs   av.it.:   3.6
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.011E-06

      iter #   2 total cpu time :     2.8 secs   av.it.:   5.4
      thresh= 2.239E-04 alpha_mix =  0.700 |ddv_scf|^2 =  3.309E-07

      iter #   3 total cpu time :     2.9 secs   av.it.:   5.3
      thresh= 5.753E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.653E-09

      iter #   4 total cpu time :     3.0 secs   av.it.:   5.2
      thresh= 5.151E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.749E-12

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   12
     List of q in the star:
          1   0.500000000   0.000000000   0.500000000
          2  -0.500000000  -0.500000000   0.000000000
          3  -0.500000000   0.500000000   0.000000000
          4  -0.500000000   0.000000000  -0.500000000
          5  -0.500000000   0.000000000   0.500000000
          6   0.500000000   0.000000000  -0.500000000
          7   0.000000000   0.500000000   0.500000000
          8   0.000000000   0.500000000  -0.500000000
          9   0.000000000  -0.500000000  -0.500000000
         10   0.500000000   0.500000000   0.000000000
         11   0.500000000  -0.500000000   0.000000000
         12   0.000000000  -0.500000000   0.500000000

     Diagonalizing the dynamical matrix

     q = (    0.500000000   0.000000000   0.500000000 ) 

 **************************************************************************
     freq (    1) =       4.864099 [THz] =     162.248881 [cm-1]
     freq (    2) =       6.528752 [THz] =     217.775715 [cm-1]
     freq (    3) =       8.467320 [THz] =     282.439403 [cm-1]
 **************************************************************************

     Mode symmetry, C_2v (mm2)  point group:

     freq (  1 -  1) =        162.2  [cm-1]   --> B_1  D_3  S_3      
     freq (  2 -  2) =        217.8  [cm-1]   --> B_2  D_4  S_4      
     freq (  3 -  3) =        282.4  [cm-1]   --> A_1  D_1  S_1      
     electron-phonon interaction  ...

     Gaussian Broadening:   0.005 Ry, ngauss=   0
     DOS =  1.339210 states/spin/Ry/Unit Cell at Ef=  8.321793 eV
     lambda(    1)=  0.0231   gamma=    0.70 GHz
     lambda(    2)=  0.0561   gamma=    3.06 GHz
     lambda(    3)=  1.3275   gamma=  121.72 GHz
     Gaussian Broadening:   0.010 Ry, ngauss=   0
     DOS =  1.881761 states/spin/Ry/Unit Cell at Ef=  8.327153 eV
     lambda(    1)=  0.0651   gamma=    2.77 GHz
     lambda(    2)=  0.0805   gamma=    6.17 GHz
     lambda(    3)=  0.8798   gamma=  113.35 GHz
     Gaussian Broadening:   0.015 Ry, ngauss=   0
     DOS =  2.123229 states/spin/Ry/Unit Cell at Ef=  8.328621 eV
     lambda(    1)=  0.0534   gamma=    2.56 GHz
     lambda(    2)=  0.1118   gamma=    9.66 GHz
     lambda(    3)=  0.5477   gamma=   79.62 GHz
     Gaussian Broadening:   0.020 Ry, ngauss=   0
     DOS =  2.249739 states/spin/Ry/Unit Cell at Ef=  8.324319 eV
     lambda(    1)=  0.0427   gamma=    2.17 GHz
     lambda(    2)=  0.1256   gamma=   11.50 GHz
     lambda(    3)=  0.3882   gamma=   59.80 GHz
     Gaussian Broadening:   0.025 Ry, ngauss=   0
     DOS =  2.329803 states/spin/Ry/Unit Cell at Ef=  8.317861 eV
     lambda(    1)=  0.0364   gamma=    1.92 GHz
     lambda(    2)=  0.1253   gamma=   11.88 GHz
     lambda(    3)=  0.3071   gamma=   48.98 GHz
     Gaussian Broadening:   0.030 Ry, ngauss=   0
     DOS =  2.396029 states/spin/Ry/Unit Cell at Ef=  8.311296 eV
     lambda(    1)=  0.0337   gamma=    1.82 GHz
     lambda(    2)=  0.1246   gamma=   12.15 GHz
     lambda(    3)=  0.2648   gamma=   43.44 GHz
     Gaussian Broadening:   0.035 Ry, ngauss=   0
     DOS =  2.455226 states/spin/Ry/Unit Cell at Ef=  8.305262 eV
     lambda(    1)=  0.0327   gamma=    1.82 GHz
     lambda(    2)=  0.1262   gamma=   12.61 GHz
     lambda(    3)=  0.2425   gamma=   40.76 GHz
     Gaussian Broadening:   0.040 Ry, ngauss=   0
     DOS =  2.507873 states/spin/Ry/Unit Cell at Ef=  8.299956 eV
     lambda(    1)=  0.0327   gamma=    1.85 GHz
     lambda(    2)=  0.1289   gamma=   13.15 GHz
     lambda(    3)=  0.2299   gamma=   39.48 GHz
     Gaussian Broadening:   0.045 Ry, ngauss=   0
     DOS =  2.552966 states/spin/Ry/Unit Cell at Ef=  8.295411 eV
     lambda(    1)=  0.0330   gamma=    1.90 GHz
     lambda(    2)=  0.1316   gamma=   13.68 GHz
     lambda(    3)=  0.2221   gamma=   38.82 GHz
     Gaussian Broadening:   0.050 Ry, ngauss=   0
     DOS =  2.589582 states/spin/Ry/Unit Cell at Ef=  8.291553 eV
     lambda(    1)=  0.0334   gamma=    1.95 GHz
     lambda(    2)=  0.1340   gamma=   14.12 GHz
     lambda(    3)=  0.2165   gamma=   38.39 GHz


     Number of q in the star =   12
     List of q in the star:
          1   0.500000000   0.000000000   0.500000000
          2  -0.500000000  -0.500000000   0.000000000
          3  -0.500000000   0.500000000   0.000000000
          4  -0.500000000   0.000000000  -0.500000000
          5  -0.500000000   0.000000000   0.500000000
          6   0.500000000   0.000000000  -0.500000000
          7   0.000000000   0.500000000   0.500000000
          8   0.000000000   0.500000000  -0.500000000
          9   0.000000000  -0.500000000  -0.500000000
         10   0.500000000   0.500000000   0.000000000
         11   0.500000000  -0.500000000   0.000000000
         12   0.000000000  -0.500000000   0.500000000

     init_run     :      0.01s CPU      0.01s WALL (       1 calls)
     electrons    :      1.14s CPU      1.20s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.14s CPU      1.19s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       2 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.04s WALL (    3772 calls)
     cegterg      :      1.06s CPU      1.11s WALL (     338 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      1.08s CPU      1.18s WALL (   17004 calls)
     g_psi        :      0.01s CPU      0.01s WALL (    4401 calls)
     cdiaghg      :      0.42s CPU      0.39s WALL (    4729 calls)

     Called by h_psi:
     h_psi:pot    :      1.05s CPU      1.16s WALL (   17004 calls)
     h_psi:calbec :      0.07s CPU      0.06s WALL (   17004 calls)
     vloc_psi     :      0.89s CPU      1.04s WALL (   17004 calls)
     add_vuspsi   :      0.04s CPU      0.03s WALL (   17004 calls)

     General routines
     calbec       :      0.09s CPU      0.08s WALL (   32549 calls)
     fft          :      0.00s CPU      0.00s WALL (      46 calls)
     ffts         :      0.01s CPU      0.01s WALL (     501 calls)
     fftw         :      1.02s CPU      1.15s WALL (  108358 calls)
     davcio       :      0.04s CPU      0.04s WALL (   13017 calls)

     Parallel routines
     fft_scatter  :      0.33s CPU      0.33s WALL (  108905 calls)

     PHONON       :     4.24s CPU         4.46s WALL

     INITIALIZATION: 
     phq_setup    :      0.00s CPU      0.00s WALL (       1 calls)
     phq_init     :      0.02s CPU      0.02s WALL (       1 calls)

     phq_init     :      0.02s CPU      0.02s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       2 calls)
     init_us_1    :      0.00s CPU      0.00s WALL (       2 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.01s CPU      0.01s WALL (       1 calls)
     phqscf       :      1.27s CPU      1.43s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :      1.27s CPU      1.43s WALL (       1 calls)
     solve_linter :      1.24s CPU      1.40s WALL (       3 calls)
     drhodv       :      0.02s CPU      0.02s WALL (       3 calls)

     dynmat0      :      0.01s CPU      0.01s WALL (       1 calls)
     dynmat_us    :      0.01s CPU      0.01s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)

     dynmat_us    :      0.01s CPU      0.01s WALL (       1 calls)

     phqscf       :      1.27s CPU      1.43s WALL (       1 calls)
     solve_linter :      1.24s CPU      1.40s WALL (       3 calls)

     solve_linter :      1.24s CPU      1.40s WALL (       3 calls)
     dvqpsi_us    :      0.08s CPU      0.09s WALL (     492 calls)
     ortho        :      0.02s CPU      0.02s WALL (    2132 calls)
     cgsolve      :      0.70s CPU      0.76s WALL (    2132 calls)
     incdrhoscf   :      0.08s CPU      0.10s WALL (    2132 calls)
     vpsifft      :      0.07s CPU      0.08s WALL (    1640 calls)
     dv_of_drho   :      0.00s CPU      0.00s WALL (      13 calls)
     mix_pot      :      0.00s CPU      0.00s WALL (      13 calls)
     psymdvscf    :      0.00s CPU      0.01s WALL (      13 calls)

     dvqpsi_us    :      0.08s CPU      0.09s WALL (     492 calls)
     dvqpsi_us_on :      0.00s CPU      0.01s WALL (     492 calls)

     cgsolve      :      0.70s CPU      0.76s WALL (    2132 calls)
     ch_psi       :      0.64s CPU      0.71s WALL (   11937 calls)

     ch_psi       :      0.64s CPU      0.71s WALL (   11937 calls)
     h_psi        :      1.08s CPU      1.18s WALL (   17004 calls)
     last         :      0.08s CPU      0.08s WALL (   11937 calls)

     h_psi        :      1.08s CPU      1.18s WALL (   17004 calls)
     add_vuspsi   :      0.04s CPU      0.03s WALL (   17004 calls)

     incdrhoscf   :      0.08s CPU      0.10s WALL (    2132 calls)


      General routines
     calbec       :      0.09s CPU      0.08s WALL (   32549 calls)
     fft          :      0.00s CPU      0.00s WALL (      46 calls)
     ffts         :      0.01s CPU      0.01s WALL (     501 calls)
     fftw         :      1.02s CPU      1.15s WALL (  108358 calls)
     davcio       :      0.04s CPU      0.04s WALL (   13017 calls)
     write_rec    :      0.01s CPU      0.01s WALL (      16 calls)


     PHONON       :     4.24s CPU         4.46s WALL


   This run was terminated on:  14: 2:22   7Feb2017            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
